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- ChemComp-JST: BUT-3-ENYL-[5-(4-CHLORO-PHENYL)-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: JST
NameName: but-3-enyl-[5-(4-chloro-phenyl)-3,6-dihydro-[1,3,4]thiadiazin-2-ylidene]-amine
Synonyms: N-ALLYL-5-(4-CHLORO-PHENYL)-6H-1,3,4-THIADIAZIN-2-AMINE

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Chemical information

Composition
Formula: C13H14ClN3S / Number of atoms: 32 / Formula weight: 279.788 / Formal charge: 0
Others

1jh1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JST / Model coordinates PDB-ID: 1JH1
History
Create componentJul 5, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04Clc2ccc(C1=NNC(=N/CC\C=C)/SC1)cc2
CACTVS 3.341Clc1ccc(cc1)C2=NNC(SC2)=NCCC=C
OpenEye OEToolkits 1.5.0C=CCCN=C1NN=C(CS1)c2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.341Clc1ccc(cc1)C2=NNC(SC2)=NCCC=C
OpenEye OEToolkits 1.5.0C=CCCN=C1NN=C(CS1)c2ccc(cc2)Cl

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InChI

InChI 1.03InChI=1S/C13H14ClN3S/c1-2-3-8-15-13-17-16-12(9-18-13)10-4-6-11(14)7-5-10/h2,4-7H,1,3,8-9H2,(H,15,17)

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InChIKey

InChI 1.03ZVZPCRKQNRRBOQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(2Z)-5-(4-chlorophenyl)-3,6-dihydro-2H-1,3,4-thiadiazin-2-ylidene]but-3-en-1-amine
OpenEye OEToolkits 1.5.0N-but-3-enyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

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PDB entries

Showing all 1 items

PDB-1jh1:
Crystal Structure of MMP-8 complexed with a 6H-1,3,4-thiadiazine derived inhibitor

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